Crystallography Open Database

Information card for entry 1504170

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Structure parameters

Formula	C16 H22 O S
Calculated formula	C16 H22 O S
SMILES	S(C[C@H]1C[C@@H]2[C@](O)(CCCC2)C1)c1ccccc1.S(C[C@@H]1C[C@H]2[C@@](O)(CCCC2)C1)c1ccccc1
Title of publication	Readily prepared 3-chloro-1-(phenylthio)propene, a versatile three-carbon annulating agent.
Authors of publication	Liu, Taoping; Zhao, Xiaoming; Lu, Long; Cohen, Theodore
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	20
Pages of publication	4576 - 4579
a	13.777 ± 0.004 Å
b	6.552 ± 0.002 Å
c	16.81 ± 0.005 Å
α	90°
β	108.452 ± 0.005°
γ	90°
Cell volume	1439.4 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1188
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	0.862
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504170.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504170.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504170.cif
39441	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504170, 1504171 via cif-deposit CGI script.	1504170.cif